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CHEMDIV-ZINC02941722

 MMsINC code: MMs00895719
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)N2CCN(CC2)C)ccc1
InChI:   InChI=1/C21H22N4O3/c1-23-10-12-24(13-11-23)21(27)19-17-8-3-4-9-18(17)20(26)25(22-19)15-6-5-7-16(14-15)28-2/h3-9,14H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.07301  SlogP: 1.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101807  Sterimol/B1: 2.75429  Sterimol/B2: 2.95191  Sterimol/B3: 5.81928
  Sterimol/B4: 9.07702  Sterimol/L: 16.7224 
 
 Surface and Volume Properties
  Accessible surface: 638.055  Positive charged surface: 457.419  Negative charged surface: 180.636  Volume: 359.75
  Hydrophobic surface: 559.9  Hydrophilic surface: 78.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00895720
CHEMDIV-ZINC02941722